acetic acid;ethenyl 23,23-dimethyltetracosanoate

C30H58O4 — CID 174796140

IUPACacetic acid;ethenyl 23,23-dimethyltetracosanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)(C)C.CC(=O)O
InChIInChI=1S/C28H54O2.C2H4O2/c1-5-30-27(29)25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28(2,3)4;1-2(3)4/h5H,1,6-26H2,2-4H3;1H3,(H,3,4)
InChIKeyRIVIKKKKLDVARU-UHFFFAOYSA-N
MW482.79 g/mol
LogP10.00
Rot. Bonds22

About acetic acid;ethenyl 23,23-dimethyltetracosanoate

acetic acid;ethenyl 23,23-dimethyltetracosanoate (PubChem CID 174796140) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is acetic acid;ethenyl 23,23-dimethyltetracosanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 23,23-dimethyltetracosanoate
PubChem CID174796140
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Nameacetic acid;ethenyl 23,23-dimethyltetracosanoate
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)(C)C.CC(=O)O
InChIInChI=1S/C28H54O2.C2H4O2/c1-5-30-27(29)25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28(2,3)4;1-2(3)4/h5H,1,6-26H2,2-4H3;1H3,(H,3,4)
InChIKeyRIVIKKKKLDVARU-UHFFFAOYSA-N
XLogP10.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
ethenyl 22,22-dimethyltricosanoate
CID 141448419
ethenyl 25,25-dimethylhexacosanoate
CID 141448423
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
CID 175326243
but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
CID 173426194
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
acetic acid;ethenyl octadecanoate
CID 87067593
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
bis(ethenyl) hexanedioate
CID 19997
acetic acid;ethenyl 18-methylnonadecanoate
CID 174796049

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl 23,23-dimethyltetracosanoate?
The IUPAC name of acetic acid;ethenyl 23,23-dimethyltetracosanoate (CID 174796140) is acetic acid;ethenyl 23,23-dimethyltetracosanoate.
What is the SMILES notation for acetic acid;ethenyl 23,23-dimethyltetracosanoate?
The canonical SMILES for acetic acid;ethenyl 23,23-dimethyltetracosanoate is C=COC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)(C)C.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 23,23-dimethyltetracosanoate?
The InChIKey is RIVIKKKKLDVARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2.C2H4O2/c1-5-30-27(29)25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28(2,3)4;1-2(3)4/h5H,1,6-26H2,2-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 23,23-dimethyltetracosanoate?
acetic acid;ethenyl 23,23-dimethyltetracosanoate has a molecular weight of 482.79 g/mol, XLogP of 10.00, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl 23,23-dimethyltetracosanoate is sourced from PubChem (CID 174796140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).